4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

C123H121N37O12S2 — CID 161017472

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4nc5ccccc5s4)cc3)c3c(N)ncnc32)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1.Cc1nnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)s1
InChIInChI=1S/C32H29N9O3S.C32H33N9O3.C31H31N9O3.C28H28N10O3S/c1-38(2)17-7-12-26(42)39(3)22-8-6-9-23(18-22)41-29-27(28(33)34-19-35-29)40(32(41)44)21-15-13-20(14-16-21)30(43)37-31-36-24-10-4-5-11-25(24)45-31;1-5-21-15-16-34-26(18-21)37-31(43)22-11-13-23(14-12-22)40-28-29(33)35-20-36-30(28)41(32(40)44)25-9-6-8-24(19-25)39(4)27(42)10-7-17-38(2)3;1-20-14-15-33-25(17-20)36-30(42)21-10-12-22(13-11-21)39-27-28(32)34-19-35-29(27)40(31(39)43)24-8-5-7-23(18-24)38(4)26(41)9-6-16-37(2)3;1-17-33-34-27(42-17)32-26(40)18-10-12-19(13-11-18)37-23-24(29)30-16-31-25(23)38(28(37)41)21-8-5-7-20(15-21)36(4)22(39)9-6-14-35(2)3/h4-16,18-19H,17H2,1-3H3,(H2,33,34,35)(H,36,37,43);6-16,18-20H,5,17H2,1-4H3,(H2,33,35,36)(H,34,37,43);5-15,17-19H,16H2,1-4H3,(H2,32,34,35)(H,33,36,42);5-13,15-16H,14H2,1-4H3,(H2,29,30,31)(H,32,34,40)/b12-7+;10-7+;2*9-6+
InChIKeyTXXKVLDWDCEWMA-NCNABQRQSA-N
MW2373.70 g/mol
LogP13.38
Rot. Bonds33

About 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 161017472) has the molecular formula C123H121N37O12S2 and a molecular weight of 2373.70 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID161017472
Molecular FormulaC123H121N37O12S2
Molecular Weight2373.70 g/mol
Exact Mass2371.94
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4nc5ccccc5s4)cc3)c3c(N)ncnc32)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1.Cc1nnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)s1
InChIInChI=1S/C32H29N9O3S.C32H33N9O3.C31H31N9O3.C28H28N10O3S/c1-38(2)17-7-12-26(42)39(3)22-8-6-9-23(18-22)41-29-27(28(33)34-19-35-29)40(32(41)44)21-15-13-20(14-16-21)30(43)37-31-36-24-10-4-5-11-25(24)45-31;1-5-21-15-16-34-26(18-21)37-31(43)22-11-13-23(14-12-22)40-28-29(33)35-20-36-30(28)41(32(40)44)25-9-6-8-24(19-25)39(4)27(42)10-7-17-38(2)3;1-20-14-15-33-25(17-20)36-30(42)21-10-12-22(13-11-21)39-27-28(32)34-19-35-29(27)40(31(39)43)24-8-5-7-23(18-24)38(4)26(41)9-6-16-37(2)3;1-17-33-34-27(42-17)32-26(40)18-10-12-19(13-11-18)37-23-24(29)30-16-31-25(23)38(28(37)41)21-8-5-7-20(15-21)36(4)22(39)9-6-14-35(2)3/h4-16,18-19H,17H2,1-3H3,(H2,33,34,35)(H,36,37,43);6-16,18-20H,5,17H2,1-4H3,(H2,33,35,36)(H,34,37,43);5-15,17-19H,16H2,1-4H3,(H2,32,34,35)(H,33,36,42);5-13,15-16H,14H2,1-4H3,(H2,29,30,31)(H,32,34,40)/b12-7+;10-7+;2*9-6+
InChIKeyTXXKVLDWDCEWMA-NCNABQRQSA-N
XLogP13.38
TPSA589.97 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds33
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002373.70
LogP ≤ 513.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide with MolForge

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Related Compounds

(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(benzo[d]thiazol-2-yl)benzamide
CID 86764626
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158792541
N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide;N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)triazol-1-yl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-methyl-1,3-thiazol-5-yl)triazol-1-yl]benzamide;4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-6-yl)triazol-1-yl]benzamide
CID 159011746
4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 160025990
N-(2-aminophenyl)-4-[[5-[5-[[2-methoxyethyl(methyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[6-[[2-methoxyethyl(methyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[7-[[2-methoxyethyl(methyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[8-[[2-methoxyethyl(methyl)amino]methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[5-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
CID 160597573
(2R)-N-(6-amino-5-methanimidoylpyrimidin-4-yl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide;(2R)-N-(4-bromo-2-pyridinyl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide;(2S)-N-(4-bromo-2-pyridinyl)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide;(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-pyridin-2-ylacetamide;(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetamide;(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]acetamide
CID 161026564
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;4-[6-amino-9-[3-[methyl(prop-2-enoyl)amino]phenyl]-8-oxopurin-7-yl]-N-pyridin-2-ylbenzamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-(1,3-thiazol-2-yl)acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-[4-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 161734112
4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(6-cyano-2-pyridinyl)benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 161750956
4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 162093898
N-(2-aminophenyl)-4-[[5-[5-(imidazol-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[6-(imidazol-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[8-(imidazol-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[6-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-4-[[5-[8-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
CID 162125362
4-[7-amino-3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide
CID 117807045
3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methyl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-6-carboxamide;N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide;2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 123484609

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide (CID 161017472) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is CCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4nc5ccccc5s4)cc3)c3c(N)ncnc32)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1.Cc1nnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)s1.
What is the InChIKey of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is TXXKVLDWDCEWMA-NCNABQRQSA-N. The full InChI is InChI=1S/C32H29N9O3S.C32H33N9O3.C31H31N9O3.C28H28N10O3S/c1-38(2)17-7-12-26(42)39(3)22-8-6-9-23(18-22)41-29-27(28(33)34-19-35-29)40(32(41)44)21-15-13-20(14-16-21)30(43)37-31-36-24-10-4-5-11-25(24)45-31;1-5-21-15-16-34-26(18-21)37-31(43)22-11-13-23(14-12-22)40-28-29(33)35-20-36-30(28)41(32(40)44)25-9-6-8-24(19-25)39(4)27(42)10-7-17-38(2)3;1-20-14-15-33-25(17-20)36-30(42)21-10-12-22(13-11-21)39-27-28(32)34-19-35-29(27)40(31(39)43)24-8-5-7-23(18-24)38(4)26(41)9-6-16-37(2)3;1-17-33-34-27(42-17)32-26(40)18-10-12-19(13-11-18)37-23-24(29)30-16-31-25(23)38(28(37)41)21-8-5-7-20(15-21)36(4)22(39)9-6-14-35(2)3/h4-16,18-19H,17H2,1-3H3,(H2,33,34,35)(H,36,37,43);6-16,18-20H,5,17H2,1-4H3,(H2,33,35,36)(H,34,37,43);5-15,17-19H,16H2,1-4H3,(H2,32,34,35)(H,33,36,42);5-13,15-16H,14H2,1-4H3,(H2,29,30,31)(H,32,34,40)/b12-7+;10-7+;2*9-6+.
What are the key properties of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 2373.70 g/mol, XLogP of 13.38, 33 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 161017472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).